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CAS No. : | 66947-92-0 | MDL No. : | MFCD00468672 |
Formula : | C9H8N2O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DNGZINUIRBDWED-UHFFFAOYSA-N |
M.W : | 208.24 | Pubchem ID : | 829035 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 55.3 |
TPSA : | 93.45 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.24 cm/s |
Log Po/w (iLOGP) : | 1.93 |
Log Po/w (XLOGP3) : | 1.88 |
Log Po/w (WLOGP) : | 1.67 |
Log Po/w (MLOGP) : | 1.17 |
Log Po/w (SILICOS-IT) : | 2.23 |
Consensus Log Po/w : | 1.78 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.66 |
Solubility : | 0.456 mg/ml ; 0.00219 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.46 |
Solubility : | 0.0715 mg/ml ; 0.000343 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.69 |
Solubility : | 0.421 mg/ml ; 0.00202 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.08 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | Stage #1: With lithium hydroxide; water In tetrahydrofuran at 0 - 20℃; Stage #2: With hydrogenchloride; water In tetrahydrofuran |
2-Bromo-benzothiazole-6-carboxylic acid; [00105] To a solution of 2-bromo-benzothiazole-6-carboxylic acid methyl ester (1.256 g, 4.39 mmol) in THF (60 mL) and H2O (20 mL) is added lithium hydroxide monohydrate (920 mg, 21.9 mmol) at 0 0C. The mixture is stirred at rt overnight. The mixture is treated with IN HCl solution to adjust pH to 2 and extracted with ethyl acetate. The organic phase is washed with brine. The solvent is removed in vacuo and the crude product is used for next step without further purification. MS(ESI) m/z: 257.9 (M+l) +. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With tert.-butylnitrite; copper(ll) bromide In acetonitrile at 0 - 20℃; | 2-Bromo-benzothiazole-6-carboxylic acid methyl ester; <n="35"/>[00104] To a solution of 2-amino-benzothiazole-6-carboxylic acid methyl ester (1.11 g, 5 mmol) and CuBr2 (2.23 g, 10 mmol) in CH3CN (50 mL) is added tert-butyl nitrite (1.32 mL, 90percent, 10 mmol) at 0 0C. The mixture is stirred at rt overnight. The mixture is extracted with ethyl acetate. The organic phase is washed with saturated NaHCO3 solution and brine. The solvent is removed in vacuo and the crude product is purified using flash chromatography (hexane: ethyl acetate/10: 1) to give 2-bromo-benzothiazole-6-carboxylic acid methyl ester. 1H NMR (400 MHz, CDCl3) δ 8.53 (d, IH), 8.15 (dd, IH), 8.01 (d, IH), 4.42 (q, 2H), 1.42 (t, 3H). MS(ESI) m/z: 271.9 (M+l) +. |
27% | With tert.-butylnitrite; copper(ll) bromide In acetonitrile at 30℃; Inert atmosphere | To a 250 rnL rmmd-hottom flask, purged and maintained under |
18% | With tert.-butylnitrite; copper(ll) bromide In acetonitrile at 20℃; | To a stirred mixture of VIII-2 (600 mg, 2.28 mmol) and CuBr2 (775 mg, 3.46 mmol) in MeCN (9 mL) was added tert-butyl nitrite (445 mg, 4.32 mmol). The reaction mixture was stirred at rt overnight. The mixture was diluted with EtOAc (40 mL), washed with water and brine, dried over Na2SO4, filtered and concentrated. The residue was purified by column (PE:EA=5:1) to give VIII-3 (140 mg, yield: 18percent). |
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